Cas no 6955-26-6 ( )
structure
Product Name:
Chemical and Physical Properties
Names and Identifiers
-
- 2-(1-Oxopropyl)Benzonitrile
- 2-propanoylbenzonitrile
- NSC 21221
- NSC21221
- 1-(2-Cyanophenyl)propan-1-one
- 6955-26-6
- NSC-21221
- DTXSID80281299
- 2-propionylbenzonitrile
- SCHEMBL8239082
- starbld0018155
- DB-365289
- 2-PROPIONYL BENZONITRILE
-
-
- Inchi： 1S/C10H9NO/c1-2-10(12)9-6-4-3-5-8(9)7-11/h3-6H,2H2,1H3
- InChI Key： RHWZMPUGKUQVIH-UHFFFAOYSA-N
- SMILES： O=C(CC)C1C=CC=CC=1C#N
Computed Properties
- Exact Mass: 159.06847
- Monoisotopic Mass: 159.068
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 2
- Complexity: 213
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.1
- Topological Polar Surface Area: 40.9?2
Experimental Properties
- Density: 1.08
- Boiling Point: 297.9°C at 760 mmHg
- Flash Point: 134°C
- Refractive Index: 1.531
- PSA: 40.86
- LogP: 2.15098
Related Literature
-
Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
-
Jianyao Huang,Dong Gao,Zhihui Chen,Weifeng Zhang Polym. Chem., 2021,12, 2471-2480
-
Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
-
José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
-
Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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